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BMRB: 25968

5MMU

NMR resonance assignments of the apple allergen Mal d 1.0101

Authors

Ahammer, L., Tollinger, M., Grutsch, S.

Assembly

Mal d 1.0101

Entity

1. Mal d 1.0101 (polymer, Thiol state: all free), 158 monomers, 17519.48 Da Detail

GVYTFENEFT SEIPPSRLFK AFVLDADNLI PKIAPQAIKQ AEILEGNGGP GTIKKITFGE GSQYGYVKHR IDSIDEASYS YSYTLIEGDA LTDTIEKISY ETKLVACGSG STIKSISHYH TKGNIEIKEE HVKVGKEKAH GLFKLIESYL KDHPDAYN

Formula weight

17519.48 Da

Source organism

Malus domestica

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.1 %, Completeness: 83.6 %, Completeness (bb): 95.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (1538 of 1840)	81.6 % (778 of 953)	83.5 % (607 of 727)	95.6 % (153 of 160)
Backbone	95.5 % (894 of 936)	95.7 % (310 of 324)	95.4 % (439 of 460)	95.4 % (145 of 152)
Sidechain	74.8 % (784 of 1048)	74.4 % (468 of 629)	74.9 % (308 of 411)	100.0 % (8 of 8)
Aromatic	3.7 % (6 of 164)	7.3 % (6 of 82)	0.0 % (0 of 82)
Methyl	86.6 % (149 of 172)	84.9 % (73 of 86)	88.4 % (76 of 86)

1. Mal d 1.0101

GVYTFENEFT SEIPPSRLFK AFVLDADNLI PKIAPQAIKQ AEILEGNGGP GTIKKITFGE GSQYGYVKHR IDSIDEASYS YSYTLIEGDA LTDTIEKISY ETKLVACGSG STIKSISHYH TKGNIEIKEE HVKVGKEKAH GLFKLIESYL KDHPDAYN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	Mal d 1.0101	[U-99% 13C; U-99% 15N]	0.65 mM
2	L-ascorbic acid	natural abundance	9.1 mM
3	sodium phosphate	natural abundance	10 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.54 ppm, Outliers: 6 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.54 ppm, Outliers: 6 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.29 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5MMU, Strand ID: A Detail

Release date

2016-07-20

Citation

NMR resonance assignments of the major apple allergen Mal d 1
Ahammer, L., Grutsch, S., Tollinger, M.
Biomol. NMR Assign. (2016), 10, 287-290, PubMed 27165578 , DOI 10.1007/s12104-016-9685-8 , Abstract

Related entities 1. Mal d 1.0101, : 1 : 1 : 203 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC